Crystallography Open Database

Information card for entry 7209814

7209813 << 7209814 >> 7209815

Preview

Coordinates	7209814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 Br O2
Calculated formula	C9 H7 Br O2
SMILES	Brc1ccc(cc1)/C=C/C(=O)O
Title of publication	4-Bromo-trans-cinnamic acid: structural characterisation and crystallographic investigation into the solid state [2 + 2] cycloaddition reaction and temperature induced phase transition
Authors of publication	Yates, Jane L. R.; Sparkes, Hazel A.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	18
Pages of publication	3547
a	6.8994 ± 0.0004 Å
b	3.8566 ± 0.0002 Å
c	31.2021 ± 0.0019 Å
α	90°
β	90.571 ± 0.001°
γ	90°
Cell volume	830.19 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180429 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/98.	7209814.cif
86104	2013-05-09	cif/ Adding structures of 7209814, 7209815, 7209816, 7209817 via cif-deposit CGI script.	7209814.cif